Partly Occupied Wannier Functions

Abstract

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the minimization of the average spread of the WFs in the case of a benzene molecule and a linear chain of Pt atoms. The general applicability of the method is demonstrated through the calculation of WFs for a metallic system with an impurity: a Pt wire with a hydrogen molecular bridge.

5 pages, 4 figures

References in corpus (8)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally-localized Wannier functions for entangled energy bands
• Measurement of the conductance of a hydrogen molecule
• Electron Localization in the Insulating State
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Total energy global optimizations using non orthogonal localized orbitals

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